N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide

C26H19ClF5N9O3 — CID 172561575

About N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide

N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide (PubChem CID 172561575) has the molecular formula C26H19ClF5N9O3 and a molecular weight of 635.94 g/mol. Its IUPAC name is N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide
• PubChem CID: 172561575
• Molecular Formula: C26H19ClF5N9O3
• Molecular Weight: 635.94 g/mol
• Exact Mass: 635.12
• IUPAC Name: N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)c4ccc(F)c(F)c4)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C26H19ClF5N9O3/c1-12(44-2)22-19(10-33-21-7-20(27)39-41(21)22)38-25(43)37-14-6-16(26(30,31)32)23(34-8-14)40-11-15(9-35-40)36-24(42)13-3-4-17(28)18(29)5-13/h3-12H,1-2H3,(H,36,42)(H2,37,38,43)/t12-/m0/s1
• InChIKey: KADRZELHUOAYKD-LBPRGKRZSA-N
• XLogP: 5.86
• TPSA: 140.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.94
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide?

The IUPAC name of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide (CID 172561575) is N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide.

What is the SMILES notation for N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide?

The canonical SMILES for N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)c4ccc(F)c(F)c4)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.

What is the InChIKey of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide?

The InChIKey is KADRZELHUOAYKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H19ClF5N9O3/c1-12(44-2)22-19(10-33-21-7-20(27)39-41(21)22)38-25(43)37-14-6-16(26(30,31)32)23(34-8-14)40-11-15(9-35-40)36-24(42)13-3-4-17(28)18(29)5-13/h3-12H,1-2H3,(H,36,42)(H2,37,38,43)/t12-/m0/s1.

What are the key properties of N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide?

N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide has a molecular weight of 635.94 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 172561575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).